7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

C24H19F3N6O3S — CID 71201146

IUPAC7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NCC(F)(F)F)nc(Nc4ccc(-c5cnco5)cc4)nc32)cc1
InChIInChI=1S/C24H19F3N6O3S/c1-15-2-8-18(9-3-15)37(34,35)33-11-10-19-21(29-13-24(25,26)27)31-23(32-22(19)33)30-17-6-4-16(5-7-17)20-12-28-14-36-20/h2-12,14H,13H2,1H3,(H2,29,30,31,32)
InChIKeyPFGYBCOPBURGOW-UHFFFAOYSA-N
MW528.52 g/mol
LogP5.35
Rot. Bonds7

About 7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 71201146) has the molecular formula C24H19F3N6O3S and a molecular weight of 528.52 g/mol. Its IUPAC name is 7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID71201146
Molecular FormulaC24H19F3N6O3S
Molecular Weight528.52 g/mol
Exact Mass528.12
IUPAC Name7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NCC(F)(F)F)nc(Nc4ccc(-c5cnco5)cc4)nc32)cc1
InChIInChI=1S/C24H19F3N6O3S/c1-15-2-8-18(9-3-15)37(34,35)33-11-10-19-21(29-13-24(25,26)27)31-23(32-22(19)33)30-17-6-4-16(5-7-17)20-12-28-14-36-20/h2-12,14H,13H2,1H3,(H2,29,30,31,32)
InChIKeyPFGYBCOPBURGOW-UHFFFAOYSA-N
XLogP5.35
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 71201146) is 7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1ccc(S(=O)(=O)n2ccc3c(NCC(F)(F)F)nc(Nc4ccc(-c5cnco5)cc4)nc32)cc1.
What is the InChIKey of 7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is PFGYBCOPBURGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O3S/c1-15-2-8-18(9-3-15)37(34,35)33-11-10-19-21(29-13-24(25,26)27)31-23(32-22(19)33)30-17-6-4-16(5-7-17)20-12-28-14-36-20/h2-12,14H,13H2,1H3,(H2,29,30,31,32).
What are the key properties of 7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 528.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)sulfonyl-2-N-[4-(1,3-oxazol-5-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 71201146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).